{"1": { "calculator": "vasp", "calculator_parameters": {}, "cell": {"__ndarray__": [[3, 3], "float64", [20.0, 0.0, 0.0, 0.0, 20.0, 0.0, 0.0, 0.0, 20.0]]}, "ctime": 20.63617291732089, "energy": -594.78381421, "forces": {"__ndarray__": [[78, 3], "float64", [-0.002484, 0.001104, -9.3e-05, 0.001084, 0.001412, -0.000937, 0.000131, 0.001229, -0.00035, 0.001798, -0.000126, -2.2e-05, -0.002426, -0.000346, -0.001218, 0.000953, 0.00056, 0.000266, 0.001834, -0.001626, -0.000516, 0.001928, -0.002721, -0.001534, 0.002239, -0.003433, 0.001458, 0.002265, -0.002883, 0.000526, 0.001218, -0.004991, -0.001982, 0.003339, -0.000138, 0.000338, 0.002877, -0.000266, -0.002773, 0.001294, 0.0001, 0.001883, -0.000253, -0.000541, 0.000824, -0.000636, -0.001568, 0.002025, 0.001778, -0.001774, -0.002312, 0.004194, 0.000906, 0.000724, 0.0001, 0.000486, -0.000647, 0.000466, 0.001098, 0.001534, -0.000512, 0.003094, -0.001535, -0.001747, -0.002747, -0.000338, 0.002047, 0.001222, 0.001315, 0.000326, 0.005093, -0.001075, -0.003461, -0.001289, 0.003863, 0.002095, -0.002826, -0.002755, -0.001661, 0.00294, 0.000114, -0.001224, 0.003967, 0.000946, 0.001982, -0.001545, -0.004959, 0.00119, 0.005952, 0.001579, -0.009015, 0.005636, 0.000522, -0.009066, 0.009896, 0.004925, -0.006088, -0.00169, -0.000346, -0.001844, -0.000586, -0.002499, 0.001774, 0.007451, 0.001304, 0.000548, 0.001198, -0.000471, -0.002772, -0.005066, 0.00038, 0.000486, 0.000157, 0.002634, 0.000422, -0.002265, 0.001194, -0.00195, 0.00216, -0.00643, 0.003273, 0.000578, 0.006121, -0.003406, 0.001583, 0.001995, 0.00191, 0.002412, 0.001962, 0.001413, 0.00166, 0.00262, -0.000168, 0.001692, -0.001134, -0.004683, -0.006313, -0.001577, 0.002426, -0.002747, -0.003875, -0.001241, -0.001888, 0.002726, 0.001145, -0.001439, 0.001376, 0.001071, -0.000963, -0.001113, -0.000432, -0.001036, 0.000387, 8.7e-05, -0.003697, 0.000958, 0.003526, 0.002132, -5.8e-05, -0.000371, 0.000415, -0.003589, 0.003837, -0.00159, 0.003632, 0.00296, -0.001017, -0.001853, 0.001185, -0.00139, -0.00709, 0.000511, -0.00274, -0.002186, -0.001004, 0.002428, -0.00169, 0.000212, 0.00093, -0.000309, 0.005034, -0.000391, -0.002058, -0.00337, 0.000704, 0.005789, -0.004961, 0.000763, 0.000583, -0.005558, 0.000289, 0.001037, -0.004183, 0.001381, -0.001814, -0.003561, 0.001239, 0.000539, -0.002658, -0.002863, 0.000815, 0.001907, -0.00018, -0.003771, -1.4e-05, -0.002949, 0.000241, 0.002564, 0.00386, 0.002966, 0.002167, 0.000868, 0.001588, -0.003082, 0.000553, -0.001759, 0.002214, 0.000124, -0.000177, 0.003638, 5e-06, -0.000312, 0.00349, -0.004953, 0.000704, 0.001493, -0.004477, -0.000495, -0.000288, 0.000354, 0.001243, -0.000315, -0.000576, 0.002015]]}, "free_energy": -595.0282261, "key_value_pairs": {"perms_num": 1}, "mtime": 25.1582585212203, "numbers": {"__ndarray__": [[78], "int32", [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6]]}, "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]}, "positions": {"__ndarray__": [[78, 3], "float64", [7.35796, 13.26139, 12.70244, 5.14835, 10.82808, 10.83332, 6.08255, 11.50936, 12.70249, 6.79415, 13.6877, 8.99022, 7.71524, 14.35776, 10.8317, 5.50172, 11.91089, 8.98872, 8.18485, 9.87176, 14.60284, 5.92556, 9.1247, 7.32975, 9.56111, 11.76676, 14.60253, 9.57378, 14.14477, 7.33019, 10.56947, 14.86896, 9.32196, 5.54445, 7.95516, 9.32361, 13.95034, 8.45363, 7.29199, 14.53794, 8.0628, 10.98885, 12.33159, 5.61968, 9.16563, 13.24291, 6.28108, 10.98715, 12.69082, 6.72037, 7.29108, 14.88661, 9.13436, 9.16693, 7.83196, 12.53938, 12.00811, 6.24276, 10.79022, 10.66181, 6.91525, 11.27989, 12.00819, 7.42749, 12.84659, 9.33634, 8.08991, 13.32871, 10.66175, 6.4965, 11.56727, 9.33659, 9.59529, 13.3847, 10.55831, 8.44826, 12.55026, 8.26384, 9.22009, 12.23312, 12.51833, 7.63417, 10.0534, 12.51852, 7.09443, 10.68611, 8.26548, 6.65665, 9.34178, 10.55708, 10.18688, 12.85299, 11.71347, 8.12985, 11.35743, 7.59883, 7.34341, 8.9432, 11.71278, 8.66553, 9.99425, 13.60874, 6.79559, 9.23694, 8.01168, 9.5934, 11.27096, 13.6089, 9.73523, 13.28193, 8.01134, 10.4065, 13.77029, 9.3545, 6.53911, 8.44962, 9.35459, 9.03989, 10.69779, 6.69989, 11.59125, 12.55181, 11.80493, 8.06293, 7.69982, 11.80323, 10.99237, 10.71008, 13.31715, 11.742, 13.01488, 9.39571, 10.75791, 12.29895, 7.42504, 9.6306, 8.83731, 13.31604, 8.04746, 8.5695, 7.42459, 7.66976, 7.41205, 9.39415, 10.39896, 11.14629, 6.71969, 11.94847, 11.38573, 12.55309, 9.03292, 9.26742, 6.71961, 12.32608, 12.54761, 10.57724, 9.28227, 7.71999, 12.55133, 8.29503, 7.00266, 10.57583, 10.96486, 9.29845, 13.25295, 11.92831, 12.25912, 8.21622, 8.44648, 7.46786, 8.21465, 10.41551, 8.80311, 6.70536, 13.19813, 11.37829, 10.57125, 11.26744, 9.97457, 6.7063, 9.67626, 6.53386, 10.56917, 12.96322, 10.65406, 11.80334, 10.292, 6.98121, 11.8014, 11.95679, 8.57752, 12.49887, 12.77607, 11.09585, 8.21521, 9.81481, 7.02084, 8.21285, 10.79028, 7.68234, 7.43069, 13.42916, 10.67668, 9.39769, 12.97122, 9.26724, 11.79533, 11.6139, 7.39984, 11.79458, 12.44823, 9.96348, 7.43323, 10.41503, 6.52917, 9.39522, 13.12458, 8.70979, 7.97169, 13.54203, 8.40813, 10.6749, 11.93222, 6.63224, 9.32386, 12.60715, 7.12204, 10.67384, 12.19156, 7.42638, 7.97063, 13.80043, 9.20125, 9.32559]]}, "stress": {"__ndarray__": [[6], "float64", [0.00010495721746085288, 7.744464523395947e-05, 9.64063499583928e-05, 1.3244482365124274e-05, -6.135403470743243e-06, 2.4217055408427044e-06]]}, "unique_id": "5e58c1f51efebec227a87e859c696cac", "user": "mse-gucc"}, "ids": [1], "nextid": 2}